nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate

C50H36N6NiO4S2 — CID 139064229

IUPACnickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
SMILESO=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/4C12H9NO.2CNS.Ni/c4*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;/h4*1-9H;;;/q;;;;2*-1;+2
InChIKeyPSWGGDIYNZSUHW-UHFFFAOYSA-N
MW907.70 g/mol
LogP10.57
Rot. Bonds8

About nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate

nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate (PubChem CID 139064229) has the molecular formula C50H36N6NiO4S2 and a molecular weight of 907.70 g/mol. Its IUPAC name is nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate.

Molecular Properties

Compound Namenickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
PubChem CID139064229
Molecular FormulaC50H36N6NiO4S2
Molecular Weight907.70 g/mol
Exact Mass906.16
IUPAC Namenickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate
SMILESO=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/4C12H9NO.2CNS.Ni/c4*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;/h4*1-9H;;;/q;;;;2*-1;+2
InChIKeyPSWGGDIYNZSUHW-UHFFFAOYSA-N
XLogP10.57
TPSA164.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.70
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Isonicotinoyl-3,5-diphenyl-1,7-di(4-pyridinyl)-1,7-heptanedione
CID 392290
1-[4-[[4-[1-[(4-Acetylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone;1-[4-[[4-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]ethanone
CID 158966076
Methane;1-(1-methylpiperidin-4-yl)-2-[4-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethylidene]cyclohexa-2,5-dien-1-yl]ethanone;4-(1-methylpiperidin-4-yl)-2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]butane-1,4-dione;2-pyridin-4-yl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 161175407
Phenyl(4-pyridyl)methanone; trichlororuthenium
CID 498469
5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 102170784
Phenacylpyridinium oxalate oxalate
CID 129721623
[3-Phenyl-5-(pyridine-4-carbonyl)-4-pyridin-4-ylthiophen-2-yl]-pyridin-4-ylmethanone
CID 134840537
[2-[2-[2-(Pyridine-4-carbonyl)phenyl]ethynyl]phenyl]-pyridin-4-ylmethanone
CID 138974890
(E)-2,3-diphenyl-1-(2-pyridin-2-ylphenyl)prop-2-en-1-one
CID 139041832
Tetrakis(4-acetylpyridine)diisothiocyanatocobalt(II)
CID 139064994
trans-bis(alpha-benzyldibenzoylmethanato)di(pyridine)nickel(II)
CID 139068934
Tetrakis(4-benzoylpyridine-kappaN)bis(isothiocyanato-kappaN)manganese(II)
CID 139088738

Frequently Asked Questions

What is the IUPAC name of nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The IUPAC name of nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate (CID 139064229) is nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate.
What is the SMILES notation for nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The canonical SMILES for nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate is O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.O=C(c1ccccc1)c1ccncc1.[N-]=C=S.[N-]=C=S.[Ni+2].
What is the InChIKey of nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
The InChIKey is PSWGGDIYNZSUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H9NO.2CNS.Ni/c4*14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;2*2-1-3;/h4*1-9H;;;/q;;;;2*-1;+2.
What are the key properties of nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate?
nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate has a molecular weight of 907.70 g/mol, XLogP of 10.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);tetrakis(phenyl(pyridin-4-yl)methanone);diisothiocyanate is sourced from PubChem (CID 139064229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).